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Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet–Doublet Excitations

[Image: see text] This work is the first thorough investigation of time-dependent double-hybrid density functionals (DHDFs) for the calculation of doublet–doublet excitation energies. It sheds light on the current state-of-the-art techniques in the field and clarifies if there is still room for futu...

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Detalles Bibliográficos
Autores principales: Van Dijk, Joshua, Casanova-Páez, Marcos, Goerigk, Lars
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9955292/
https://www.ncbi.nlm.nih.gov/pubmed/36855692
http://dx.doi.org/10.1021/acsphyschemau.2c00014